MMsINC Database Search


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MMsINC code: MMs02555815

Type: Ionized
Formula: C₁₃H₉INO₄S-

SMILES:

Ic1ccc(S(=O)(=O)Nc2cc(ccc2)C(=O)[O-])cc1

InChI:

InChI=1/C13H10INO4S/c14-10-4-6-12(7-5-10)20(18,19)15-11-3-1-2-9(8-11)13(16)17/h1-8,15H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1412 kcal/mol

Physical Properties
Molecular Weight: 402.188 g/mol	logS: -4.26809	SlogP: 1.4555	Reactive groups: 0

Topological Properties
Globularity: 0.327687	Sterimol/B1: 2.99867	Sterimol/B2: 4.17086	Sterimol/B3: 5.13285
Sterimol/B4: 6.62749	Sterimol/L: 11.2841

Surface and Volume Properties
Accessible surface: 492.231	Positive charged surface: 168.9	Negative charged surface: 323.33	Volume: 268.25
Hydrophobic surface: 321.34	Hydrophilic surface: 170.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02555814
OTAVA-ZINC00642663